Information card for entry 7106164

Structure parameters

• Formula: C46 H37 Cl N2 O4
• Calculated formula: C46 H37 Cl N2 O4
• SMILES: ClC1=C2N(C[C@H]3N([C@@H]23)C(c2ccccc2)c2ccccc2)C(Oc2c(OC)c(c(OC(=O)c3ccccc3)cc12)C)(c1ccccc1)c1ccccc1.ClC1=C2N(C[C@@H]3N([C@H]23)C(c2ccccc2)c2ccccc2)C(Oc2c(OC)c(c(OC(=O)c3ccccc3)cc12)C)(c1ccccc1)c1ccccc1
• Title of publication: Stereoselective synthesis of complex polycyclic aziridines: use of the Bronsted acid-catalyzed aza-Darzens reaction to prepare an orthogonally protected mitomycin C intermediate with maximal convergency
• Authors of publication: Priya A. Mathew; Amie L. Williams; John C. Huffman; Jeffrey Johnston
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3975
• a: 12.104 ± 0.003 Å
• b: 18.72 ± 0.004 Å
• c: 16.171 ± 0.004 Å
• α: 90°
• β: 92.131 ± 0.006°
• γ: 90°
• Cell volume: 3661.6 ± 1.5 ų
• Cell temperature: 121 ± 2 K
• Ambient diffraction temperature: 121 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2098
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.617
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No